Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density8.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.004 | 132.2 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.021 | 284.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.024 | 314.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.032 | 296.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 0.036 | 216.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.056 | 252.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.059 | 341.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.070 | 151.7 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.071 | 252.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.075 | 202.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 0.077 | 144.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 0.140 | 313.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.147 | 228.5 |
Te2Mo (mp-602) | <1 1 1> | <1 1 -1> | 0.147 | 290.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.150 | 176.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 0.157 | 288.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.157 | 129.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.175 | 166.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.179 | 222.2 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.183 | 296.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.196 | 296.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.196 | 228.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.197 | 203.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.199 | 259.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.199 | 222.2 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 0.206 | 217.5 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.213 | 333.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.228 | 228.5 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.230 | 252.8 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.232 | 299.5 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.237 | 259.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.240 | 314.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.252 | 220.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.253 | 148.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 0.256 | 269.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.259 | 252.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.260 | 252.8 |
C (mp-48) | <1 0 1> | <1 0 -1> | 0.264 | 179.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.264 | 284.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.268 | 222.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.273 | 333.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.277 | 37.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.281 | 216.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.292 | 176.2 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 0.305 | 216.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.306 | 259.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 0.313 | 313.9 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.315 | 252.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.318 | 176.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.329 | 308.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
202 | 106 | 90 | 0 | -21 | 0 |
106 | 284 | 106 | 0 | 0 | 0 |
90 | 106 | 314 | 0 | -11 | 0 |
0 | 0 | 0 | 96 | 0 | -8 |
-21 | 0 | -11 | 0 | 69 | 0 |
0 | 0 | 0 | -8 | 0 | 94 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.1 | -1.2 | 0 | 1.9 | 0 |
-2.1 | 4.7 | -1 | 0 | -0.8 | 0 |
-1.2 | -1 | 3.9 | 0 | 0.3 | 0 |
0 | 0 | 0 | 10.5 | 0 | 0.9 |
1.9 | -0.8 | 0.3 | 0 | 15.2 | 0 |
0 | 0 | 0 | 0.9 | 0 | 10.8 |
Shear Modulus GV85 GPa |
Bulk Modulus KV156 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH152 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaMg6Ni (mp-1022026) | 0.6342 | 0.206 | 3 |
SrMg6Ni (mp-1021905) | 0.6138 | 0.185 | 3 |
KMg6Si (mp-1021389) | 0.6101 | 0.245 | 3 |
RbMg6Si (mp-1098280) | 0.6354 | 0.306 | 3 |
FeGe (mp-22510) | 0.6730 | 0.114 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Ge_d |
Final Energy/Atom-6.0831 eV |
Corrected Energy-48.6648 eV
-48.6648 eV = -48.6648 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)